| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2115433
Max Phase: Preclinical
Molecular Formula: C9H12O6
Molecular Weight: 216.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OCC(C2OC(=O)C(O)=C2O)O1
Standard InChI: InChI=1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4,7,10-11H,3H2,1-2H3
Standard InChI Key: POXUQBFHDHCZAD-UHFFFAOYSA-N
Associated Targets(Human)
Pancreatic alpha-amylase 74 Activities
Salivary alpha-amylase 100 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Alpha-amylase 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 216.19 | Molecular Weight (Monoisotopic): 216.0634 | AlogP: 0.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.22 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.52 | CX Basic pKa: | CX LogP: -0.21 | CX LogD: -3.00 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.62 | Np Likeness Score: 1.85 |
References
| 1. Abell AD, Ratcliffe MJ, Gerrard J.. (1998) Ascorbic acid-based inhibitors of alpha-amylases., 8 (13): [PMID:9873419] [10.1016/s0960-894x(98)00298-4] |
| 2. Abell AD, Ratcliffe MJ, Gerrard J.. (1998) Ascorbic acid-based inhibitors of alpha-amylases., 8 (13): [PMID:9873419] [10.1016/s0960-894x(98)00298-4] |
| 3. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J.. (2015) From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors., 23 (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007] |
Source
Source(1):